1-[6-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one

C25H31F2N7O2 — CID 133080410

About 1-[6-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one

1-[6-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one (PubChem CID 133080410) has the molecular formula C25H31F2N7O2 and a molecular weight of 499.57 g/mol. Its IUPAC name is 1-[6-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[6-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
• PubChem CID: 133080410
• Molecular Formula: C25H31F2N7O2
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.25
• IUPAC Name: 1-[6-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
• SMILES: Cc1cc(C(F)F)n2nc(C(=O)N3CCCN(C(=O)CC(C)C)c4ccccc4CNCC3)nc2n1
• InChI: InChI=1S/C25H31F2N7O2/c1-16(2)13-21(35)33-11-6-10-32(12-9-28-15-18-7-4-5-8-19(18)33)24(36)23-30-25-29-17(3)14-20(22(26)27)34(25)31-23/h4-5,7-8,14,16,22,28H,6,9-13,15H2,1-3H3
• InChIKey: VPYPXYUBFNLEDF-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 95.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[6-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one (CID 133080410) is 1-[6-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[6-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[6-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one is Cc1cc(C(F)F)n2nc(C(=O)N3CCCN(C(=O)CC(C)C)c4ccccc4CNCC3)nc2n1.

What is the InChIKey of 1-[6-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?

The InChIKey is VPYPXYUBFNLEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N7O2/c1-16(2)13-21(35)33-11-6-10-32(12-9-28-15-18-7-4-5-8-19(18)33)24(36)23-30-25-29-17(3)14-20(22(26)27)34(25)31-23/h4-5,7-8,14,16,22,28H,6,9-13,15H2,1-3H3.

What are the key properties of 1-[6-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?

1-[6-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one has a molecular weight of 499.57 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 133080410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).